Template talk:Electronic structure methods

Raison d'Être

Would this navigational template be better served by some other format? WilliamDParker 17:24, 7 November 2006 (UTC)

I think it's a convenient template, I've been clicking around on it and it's very handy. I'm also glad that it's on top. No single complaint here!

Contents

Should the different perturbation theory variants used in quantum chemistry be included here? (e.g. Møller-Plesset perturbation theory, N-Electron Valence state Perturbation Theory) --WilliamDParker 18:39, 20 October 2006 (UTC)

I have added the MP methods as they are very popular. I do not think we should add everything as it would get too large. Other methods should be linked from the main articles that this box shows.

Should Density matrix renormalization group be here? It seems rather specialised and not comparable to the others. --Bduke 07:42, 20 February 2007 (UTC)

• I second this, DMRG is not any of the standard electronic structure methods.--P.wormer 08:15, 20 February 2007 (UTC)
• I agree as well and have removed it; the DMRG article itself states that is still restricted to 1D and limited 2D systems --WilliamDParker 13:58, 20 February 2007 (UTC)

Format

Would this be better as a footer? --WilliamDParker 18:42, 20 October 2006 (UTC)

Proposed additions

k·p perturbation theory is incredibly widely used, although not particularly deep or profound or difficult. I think most people would call it an "electronic structure method", albeit not ab-initio. Does it belong on this template? Any thoughts? :-) --Steve (talk) 16:36, 24 June 2008 (UTC)

I'm fairly neutral on this proposal, but I would not want to make the template too large. I would prefer to see it restricted to methods that are applied to solids, molecules and atoms, while perhaps keeping methods that are applied largely or even only to molecules. --Bduke (talk) 22:29, 24 June 2008 (UTC)

Well with one neutral vote and no objections, I'm tentatively putting it in. It's certainly a solids-only technique (useless for molecules); but on the other hand, this is "Electronic structure methods", not "Molecular electronic structure methods", and this technique is very widely used on the solids front. I don't think the template is too large yet, but if it were, I think there are better ways to shorten it without loss of diversity or content--e.g., by replacing Møller-Plesset perturbation theory, Configuration interaction, and Coupled cluster with simply Post-Hartree-Fock. Further thoughts? --Steve (talk) 16:11, 14 July 2008 (UTC)

I woud favour the use of Post-Hartree-Fock, as it would avoid people trying to add all the other P-HF methods. --Bduke (talk) 22:35, 14 July 2008 (UTC)

Korringa–Kohn–Rostoker method (KKR) is also widely used for electronic band structure calculations. In the sense that many implementations exist. I am in favor of adding it to the template. Reason: It is listed in the category , but not in the corresponding template. This is more confusing than putting it in both, to my mind. --Johannes (talk) 12:11, 04 July 2022 (UTC)

Model solid

I have removed this item from the template on these grounds:

1. The article about it has absolutely no detail and is only a sketch. 2. The method is not a general one, but limited to a few details of band structure in a few materials. Brews ohare (talk) 17:55, 25 November 2008 (UTC)

I agree. --Bduke (Discussion) 20:31, 25 November 2008 (UTC)

I added the article to the template but I agree that it's probably not appropriate for the template - it's only relevant to 2D semiconductor heterostructures. However, it has been instrumental to breakthroughs within that field (QCLs, RTDs etc), so I'll look for an appropriate category for it. Papa November (talk) 23:30, 25 November 2008 (UTC)

More methods?

Would it be possible to add some more? Augmented Plane Waves? Orthogonalized PW? Pseudopotential Methods? --83.34.214.48 (talk) 21:57, 2 February 2011 (UTC)